N4-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase编号: 421618
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: n1c(c2c(nc1N)CCCC2)NCc1ccncc1
• Canonical SMILES: Nc1nc(NCc2ccncc2)c2c(n1)CCCC2
• InChI: InChI=1S/C14H17N5/c15-14-18-12-4-2-1-3-11(12)13(19-14)17-9-10-5-7-16-8-6-10/h5-8H,1-4,9H2,(H3,15,17,18,19)
• InChIKey: HVIRLYBTJKGOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC传统名: N4-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• 别名: N~4~-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.711792
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.029701445
• LogD (pH = 7.4): 1.3851532
• Log P: 1.7998021
• 摩尔折射率: 77.3901 cm^3
• 极化性: 27.827398 Å^3
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -1.21
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 3